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Atomic Nuclei: Types of Nuclear Relaxation01:28

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Nuclear relaxation restores the equilibrium population imbalance and can occur via spin–lattice or spin–spin mechanisms, which are first-order exponential decay processes.
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In the absence of an external magnetic field, nuclear spin states are degenerate and randomly oriented. When a magnetic field is applied, the spins begin to precess and orient themselves along (lower energy) or against (higher energy) the direction of the field. At equilibrium, a slight excess population of spins exists in the lower energy state. Because the direction of the magnetic field is fixed as the z-axis,  the precessing magnetic moments are randomly oriented around the z-axis.
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Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
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Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
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    科学领域:

    • 计算量子化学是一种量子化学.
    • 材料科学是一种材料科学.
    • 药物发现 药物发现

    背景情况:

    • 像DFT这样的第一原则方法是准确的,但在计算上昂贵.
    • 机器学习原子间潜力 (MLIP) 提供了一个计算效率高的替代方案.
    • 准确的MLIP需要具有能源和力标签的大型,高质量的数据集.

    研究的目的:

    • 介绍PubChemQCR,一个大规模的分子放松轨迹数据集.
    • 为MLIP模型提供一个基准.
    • 促进准确和可转移的MLIPs的开发.

    主要方法:

    • 从PubChemQC项目输出的精选的分子放松轨迹.
    • 包括小型有机分子的DFT计算.
    • 用总能量和原子力标记每个形状.

    主要成果:

    • PubChemQCR是基于DFT的放松轨迹的最大的公共数据集.
    • 包含约350万个轨迹和超过3亿个形状.
    • 在数据集上对准了九个代表性的MLIP模型.

    结论:

    • PubChemQCR使MLIP的训练和评估能够达到DFT级准确度.
    • 便于高效的大规模原子学模拟.
    • 为科学界提供公开可用的资源.